Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1760. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %chk=H:\Exercise 2 TS comp\Converged\DIOXOLEB3LYPOPT+FREQ_SJ1815(1).chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.6763 -0.72248 -0.00946 C -1.67622 0.60604 -0.00943 C 0.4633 -0.05835 -0.00945 H -2.47231 -1.44889 -0.00951 H -2.47212 1.33257 -0.0093 H 1.09261 -0.0583 -0.9109 H 1.0924 -0.05851 0.89215 O -0.3792 -1.21525 -0.00968 O -0.37903 1.09863 -0.00944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3285 estimate D2E/DX2 ! ! R2 R(1,4) 1.0776 estimate D2E/DX2 ! ! R3 R(1,8) 1.3875 estimate D2E/DX2 ! ! R4 R(2,5) 1.0776 estimate D2E/DX2 ! ! R5 R(2,9) 1.3876 estimate D2E/DX2 ! ! R6 R(3,6) 1.0994 estimate D2E/DX2 ! ! R7 R(3,7) 1.0994 estimate D2E/DX2 ! ! R8 R(3,8) 1.4312 estimate D2E/DX2 ! ! R9 R(3,9) 1.4311 estimate D2E/DX2 ! ! A1 A(2,1,4) 132.3855 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.7984 estimate D2E/DX2 ! ! A3 A(4,1,8) 116.8161 estimate D2E/DX2 ! ! A4 A(1,2,5) 132.3881 estimate D2E/DX2 ! ! A5 A(1,2,9) 110.797 estimate D2E/DX2 ! ! A6 A(5,2,9) 116.8148 estimate D2E/DX2 ! ! A7 A(6,3,7) 110.1749 estimate D2E/DX2 ! ! A8 A(6,3,8) 109.6867 estimate D2E/DX2 ! ! A9 A(6,3,9) 109.6872 estimate D2E/DX2 ! ! A10 A(7,3,8) 109.6865 estimate D2E/DX2 ! ! A11 A(7,3,9) 109.6891 estimate D2E/DX2 ! ! A12 A(8,3,9) 107.8804 estimate D2E/DX2 ! ! A13 A(1,8,3) 105.2618 estimate D2E/DX2 ! ! A14 A(2,9,3) 105.2624 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 0.0117 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -179.9961 estimate D2E/DX2 ! ! D3 D(8,1,2,5) 179.9993 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0085 estimate D2E/DX2 ! ! D5 D(2,1,8,3) 0.0142 estimate D2E/DX2 ! ! D6 D(4,1,8,3) -179.996 estimate D2E/DX2 ! ! D7 D(1,2,9,3) -0.001 estimate D2E/DX2 ! ! D8 D(5,2,9,3) 179.9925 estimate D2E/DX2 ! ! D9 D(6,3,8,1) -119.4462 estimate D2E/DX2 ! ! D10 D(7,3,8,1) 119.4193 estimate D2E/DX2 ! ! D11 D(9,3,8,1) -0.0145 estimate D2E/DX2 ! ! D12 D(6,3,9,2) 119.4411 estimate D2E/DX2 ! ! D13 D(7,3,9,2) -119.4224 estimate D2E/DX2 ! ! D14 D(8,3,9,2) 0.0097 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.676301 -0.722481 -0.009458 2 6 0 -1.676225 0.606036 -0.009433 3 6 0 0.463295 -0.058346 -0.009449 4 1 0 -2.472314 -1.448888 -0.009515 5 1 0 -2.472120 1.332569 -0.009300 6 1 0 1.092605 -0.058300 -0.910898 7 1 0 1.092398 -0.058507 0.892153 8 8 0 -0.379201 -1.215246 -0.009677 9 8 0 -0.379032 1.098632 -0.009441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328517 0.000000 3 C 2.240301 2.240301 0.000000 4 H 1.077638 2.203740 3.248293 0.000000 5 H 2.203760 1.077636 3.248277 2.781457 0.000000 6 H 2.986732 2.986704 1.099382 3.931269 3.931242 7 H 2.986546 2.986595 1.099389 3.931073 3.931094 8 O 1.387547 2.235920 1.431159 2.106113 3.297222 9 O 2.235925 1.387574 1.431123 3.297224 2.106121 6 7 8 9 6 H 0.000000 7 H 1.803051 0.000000 8 O 2.077724 2.077726 0.000000 9 O 2.077699 2.077727 2.313878 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987861 -0.664198 0.000030 2 6 0 -0.987787 0.664319 0.000055 3 6 0 1.151734 -0.000061 0.000039 4 1 0 -1.783873 -1.390606 -0.000027 5 1 0 -1.783683 1.390851 0.000188 6 1 0 1.781044 -0.000014 -0.901410 7 1 0 1.780837 -0.000221 0.901641 8 8 0 0.309239 -1.156962 -0.000189 9 8 0 0.309405 1.156916 0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908368 8.5737209 4.4918039 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3299514878 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110215734 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29335 -10.23422 -10.23330 Alpha occ. eigenvalues -- -1.10747 -1.01361 -0.77025 -0.64979 -0.61456 Alpha occ. eigenvalues -- -0.53869 -0.50167 -0.45189 -0.44370 -0.38898 Alpha occ. eigenvalues -- -0.35737 -0.35380 -0.34741 -0.19199 Alpha virt. eigenvalues -- 0.04248 0.11174 0.11863 0.12993 0.14346 Alpha virt. eigenvalues -- 0.16621 0.16691 0.18993 0.32751 0.39148 Alpha virt. eigenvalues -- 0.48412 0.51810 0.52608 0.54657 0.58584 Alpha virt. eigenvalues -- 0.60629 0.62267 0.67045 0.72985 0.81301 Alpha virt. eigenvalues -- 0.81321 0.82912 0.86909 0.89955 0.97006 Alpha virt. eigenvalues -- 1.00038 1.03213 1.05978 1.06479 1.13678 Alpha virt. eigenvalues -- 1.21260 1.34373 1.38950 1.40204 1.45628 Alpha virt. eigenvalues -- 1.51139 1.57595 1.69571 1.70449 1.89303 Alpha virt. eigenvalues -- 1.90772 1.93534 1.97219 1.98107 2.04028 Alpha virt. eigenvalues -- 2.18512 2.20279 2.21254 2.21983 2.36791 Alpha virt. eigenvalues -- 2.42619 2.54773 2.55003 2.67393 2.73042 Alpha virt. eigenvalues -- 2.73592 2.85755 2.90721 3.10433 3.92803 Alpha virt. eigenvalues -- 4.01781 4.14812 4.29411 4.34235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815252 0.635673 -0.059852 0.372842 -0.041866 0.005238 2 C 0.635673 4.815276 -0.059852 -0.041868 0.372842 0.005232 3 C -0.059852 -0.059852 4.648268 0.006305 0.006305 0.361939 4 H 0.372842 -0.041868 0.006305 0.529380 0.000824 -0.000161 5 H -0.041866 0.372842 0.006305 0.000824 0.529378 -0.000161 6 H 0.005238 0.005232 0.361939 -0.000161 -0.000161 0.638914 7 H 0.005234 0.005240 0.361924 -0.000161 -0.000161 -0.073082 8 O 0.249875 -0.044178 0.263335 -0.034807 0.002735 -0.042385 9 O -0.044176 0.249869 0.263348 0.002735 -0.034807 -0.042386 7 8 9 1 C 0.005234 0.249875 -0.044176 2 C 0.005240 -0.044178 0.249869 3 C 0.361924 0.263335 0.263348 4 H -0.000161 -0.034807 0.002735 5 H -0.000161 0.002735 -0.034807 6 H -0.073082 -0.042385 -0.042386 7 H 0.638970 -0.042398 -0.042401 8 O -0.042398 8.165649 -0.040154 9 O -0.042401 -0.040154 8.165639 Mulliken charges: 1 1 C 0.061781 2 C 0.061767 3 C 0.208279 4 H 0.164911 5 H 0.164912 6 H 0.146852 7 H 0.146836 8 O -0.477670 9 O -0.477667 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226692 2 C 0.226679 3 C 0.501966 8 O -0.477670 9 O -0.477667 Electronic spatial extent (au): = 298.1483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5846 Y= 0.0000 Z= 0.0003 Tot= 0.5846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1017 YY= -30.9303 ZZ= -29.4412 XY= -0.0005 XZ= -0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7227 YY= -3.1059 ZZ= -1.6168 XY= -0.0005 XZ= -0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5569 YYY= 0.0013 ZZZ= -0.0008 XYY= -6.3133 XXY= -0.0009 XXZ= -0.0002 XZZ= 3.4797 YZZ= -0.0003 YYZ= 0.0004 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.4954 YYYY= -155.9834 ZZZZ= -33.6551 XXXY= 0.0013 XXXZ= -0.0008 YYYX= -0.0015 YYYZ= -0.0048 ZZZX= 0.0016 ZZZY= -0.0050 XXYY= -47.2717 XXZZ= -36.7148 YYZZ= -32.1982 XXYZ= -0.0008 YYXZ= 0.0003 ZZXY= 0.0002 N-N= 1.773299514878D+02 E-N=-9.796714882027D+02 KE= 2.647833655313D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262990 0.000563603 -0.000012350 2 6 0.000277225 -0.000557977 0.000012592 3 6 0.000428958 -0.000010452 -0.000002898 4 1 -0.000108647 -0.000553945 0.000001107 5 1 -0.000110560 0.000552822 -0.000000750 6 1 -0.000288056 -0.000001767 -0.000006866 7 1 -0.000289831 0.000002394 0.000008138 8 8 -0.000077552 0.000084260 0.000004897 9 8 -0.000094528 -0.000078938 -0.000003870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563603 RMS 0.000257578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454362 RMS 0.000175026 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01391 0.02272 0.02570 0.02825 0.07458 Eigenvalues --- 0.09949 0.11778 0.12123 0.16000 0.16000 Eigenvalues --- 0.22529 0.23432 0.33750 0.33751 0.36281 Eigenvalues --- 0.36281 0.38118 0.39589 0.45304 0.47219 Eigenvalues --- 0.57084 RFO step: Lambda=-5.60154369D-06 EMin= 1.39101489D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00125335 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51053 0.00004 0.00000 0.00005 0.00005 2.51058 R2 2.03644 0.00045 0.00000 0.00125 0.00125 2.03769 R3 2.62208 -0.00013 0.00000 -0.00028 -0.00028 2.62181 R4 2.03644 0.00045 0.00000 0.00125 0.00125 2.03769 R5 2.62213 -0.00014 0.00000 -0.00030 -0.00030 2.62183 R6 2.07753 -0.00016 0.00000 -0.00047 -0.00047 2.07706 R7 2.07754 -0.00016 0.00000 -0.00047 -0.00047 2.07707 R8 2.70450 -0.00015 0.00000 -0.00035 -0.00035 2.70415 R9 2.70443 -0.00014 0.00000 -0.00032 -0.00032 2.70411 A1 2.31056 0.00036 0.00000 0.00221 0.00221 2.31277 A2 1.93380 -0.00003 0.00000 -0.00014 -0.00014 1.93366 A3 2.03883 -0.00032 0.00000 -0.00207 -0.00207 2.03676 A4 2.31061 0.00036 0.00000 0.00219 0.00219 2.31280 A5 1.93377 -0.00003 0.00000 -0.00014 -0.00014 1.93363 A6 2.03880 -0.00032 0.00000 -0.00205 -0.00205 2.03675 A7 1.92291 0.00024 0.00000 0.00239 0.00239 1.92530 A8 1.91439 -0.00006 0.00000 -0.00057 -0.00057 1.91382 A9 1.91440 -0.00006 0.00000 -0.00054 -0.00054 1.91386 A10 1.91439 -0.00006 0.00000 -0.00056 -0.00056 1.91383 A11 1.91444 -0.00007 0.00000 -0.00060 -0.00060 1.91384 A12 1.88287 0.00000 0.00000 -0.00018 -0.00018 1.88268 A13 1.83716 0.00003 0.00000 0.00023 0.00023 1.83740 A14 1.83717 0.00003 0.00000 0.00023 0.00023 1.83741 D1 0.00020 0.00000 0.00000 -0.00012 -0.00012 0.00009 D2 -3.14152 0.00000 0.00000 0.00005 0.00005 -3.14148 D3 3.14158 0.00000 0.00000 0.00006 0.00006 -3.14155 D4 -0.00015 0.00001 0.00000 0.00022 0.00022 0.00007 D5 0.00025 0.00000 0.00000 -0.00016 -0.00016 0.00008 D6 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D7 -0.00002 0.00000 0.00000 -0.00018 -0.00018 -0.00020 D8 3.14146 0.00000 0.00000 -0.00004 -0.00004 3.14142 D9 -2.08473 0.00011 0.00000 0.00114 0.00114 -2.08359 D10 2.08426 -0.00011 0.00000 -0.00110 -0.00110 2.08316 D11 -0.00025 0.00000 0.00000 0.00005 0.00005 -0.00020 D12 2.08464 -0.00011 0.00000 -0.00104 -0.00104 2.08360 D13 -2.08431 0.00011 0.00000 0.00119 0.00119 -2.08312 D14 0.00017 0.00000 0.00000 0.00007 0.00007 0.00024 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.004177 0.001800 NO RMS Displacement 0.001254 0.001200 NO Predicted change in Energy=-2.800637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.676237 -0.722490 -0.009509 2 6 0 -1.676159 0.606052 -0.009381 3 6 0 0.463287 -0.058351 -0.009458 4 1 0 -2.471133 -1.451099 -0.009566 5 1 0 -2.470946 1.334778 -0.009228 6 1 0 1.091398 -0.058367 -0.911439 7 1 0 1.091151 -0.058445 0.892704 8 8 0 -0.379205 -1.215022 -0.009635 9 8 0 -0.379045 1.098410 -0.009505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328542 0.000000 3 C 2.240233 2.240237 0.000000 4 H 1.078300 2.205414 3.248164 0.000000 5 H 2.205428 1.078299 3.248159 2.785877 0.000000 6 H 2.985689 2.985721 1.099133 3.929974 3.930029 7 H 2.985528 2.985518 1.099140 3.929814 3.929769 8 O 1.387400 2.235711 1.430972 2.105206 3.298009 9 O 2.235706 1.387415 1.430951 3.298003 2.105213 6 7 8 9 6 H 0.000000 7 H 1.804143 0.000000 8 O 2.076963 2.076977 0.000000 9 O 2.076974 2.076962 2.313432 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987776 -0.664258 -0.000016 2 6 0 -0.987768 0.664284 0.000112 3 6 0 1.151713 -0.000008 0.000035 4 1 0 -1.782634 -1.392909 -0.000073 5 1 0 -1.782593 1.392968 0.000265 6 1 0 1.779824 0.000009 -0.901946 7 1 0 1.779577 -0.000069 0.902197 8 8 0 0.309281 -1.156723 -0.000142 9 8 0 0.309320 1.156709 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8937698 8.5739709 4.4927796 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3444637442 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Converged\DIOXOLEB3LYPOPT+FREQ_SJ1815(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000001 -0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218976 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145542 0.000092820 0.000003488 2 6 -0.000135189 -0.000091652 -0.000002630 3 6 0.000172991 -0.000006619 0.000001295 4 1 0.000094833 -0.000052552 0.000002296 5 1 0.000093876 0.000051683 -0.000002278 6 1 -0.000027657 0.000002577 0.000013666 7 1 -0.000027040 -0.000000999 -0.000013242 8 8 -0.000009458 -0.000033712 -0.000004413 9 8 -0.000016814 0.000038453 0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172991 RMS 0.000065147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112431 RMS 0.000042169 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.24D-06 DEPred=-2.80D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-03 DXNew= 5.0454D-01 1.7614D-02 Trust test= 1.16D+00 RLast= 5.87D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01391 0.02274 0.02572 0.02826 0.07466 Eigenvalues --- 0.09417 0.11773 0.12119 0.12725 0.16000 Eigenvalues --- 0.22529 0.23567 0.33619 0.33750 0.36281 Eigenvalues --- 0.37569 0.39586 0.39774 0.45302 0.48783 Eigenvalues --- 0.57116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.69766841D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18690 -0.18690 Iteration 1 RMS(Cart)= 0.00040292 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51058 -0.00001 0.00001 -0.00003 -0.00002 2.51056 R2 2.03769 -0.00003 0.00023 -0.00028 -0.00005 2.03765 R3 2.62181 0.00006 -0.00005 0.00018 0.00013 2.62193 R4 2.03769 -0.00003 0.00023 -0.00028 -0.00005 2.03764 R5 2.62183 0.00005 -0.00006 0.00017 0.00011 2.62195 R6 2.07706 -0.00003 -0.00009 -0.00003 -0.00012 2.07694 R7 2.07707 -0.00003 -0.00009 -0.00003 -0.00012 2.07696 R8 2.70415 0.00003 -0.00007 0.00015 0.00009 2.70423 R9 2.70411 0.00004 -0.00006 0.00017 0.00011 2.70421 A1 2.31277 0.00011 0.00041 0.00053 0.00094 2.31371 A2 1.93366 -0.00002 -0.00003 -0.00007 -0.00009 1.93356 A3 2.03676 -0.00010 -0.00039 -0.00046 -0.00084 2.03591 A4 2.31280 0.00011 0.00041 0.00051 0.00092 2.31372 A5 1.93363 -0.00001 -0.00003 -0.00005 -0.00008 1.93355 A6 2.03675 -0.00010 -0.00038 -0.00046 -0.00084 2.03591 A7 1.92530 0.00001 0.00045 -0.00009 0.00035 1.92566 A8 1.91382 0.00001 -0.00011 0.00012 0.00001 1.91383 A9 1.91386 0.00001 -0.00010 0.00006 -0.00004 1.91382 A10 1.91383 0.00001 -0.00010 0.00009 -0.00002 1.91382 A11 1.91384 0.00001 -0.00011 0.00012 0.00000 1.91384 A12 1.88268 -0.00006 -0.00003 -0.00029 -0.00033 1.88236 A13 1.83740 0.00004 0.00004 0.00021 0.00025 1.83765 A14 1.83741 0.00004 0.00004 0.00020 0.00025 1.83765 D1 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00007 D2 -3.14148 0.00000 0.00001 -0.00009 -0.00008 -3.14156 D3 -3.14155 0.00000 0.00001 -0.00010 -0.00009 3.14154 D4 0.00007 0.00000 0.00004 -0.00019 -0.00015 -0.00008 D5 0.00008 0.00000 -0.00003 0.00017 0.00014 0.00022 D6 -3.14154 0.00000 0.00000 0.00008 0.00008 -3.14147 D7 -0.00020 0.00000 -0.00003 0.00013 0.00010 -0.00010 D8 3.14142 0.00000 -0.00001 0.00006 0.00005 3.14147 D9 -2.08359 0.00002 0.00021 -0.00005 0.00016 -2.08343 D10 2.08316 -0.00002 -0.00021 -0.00007 -0.00027 2.08289 D11 -0.00020 0.00000 0.00001 -0.00008 -0.00007 -0.00028 D12 2.08360 -0.00001 -0.00019 -0.00002 -0.00022 2.08339 D13 -2.08312 0.00002 0.00022 -0.00002 0.00020 -2.08292 D14 0.00024 0.00000 0.00001 -0.00003 -0.00001 0.00023 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-2.318475D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3285 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0783 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3874 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3874 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,8) 1.431 -DE/DX = 0.0 ! ! R9 R(3,9) 1.431 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.512 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 110.7903 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.6977 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 132.5138 -DE/DX = 0.0001 ! ! A5 A(1,2,9) 110.7891 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.6971 -DE/DX = -0.0001 ! ! A7 A(6,3,7) 110.3117 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.6539 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.6562 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.6546 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.6548 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.8698 -DE/DX = -0.0001 ! ! A13 A(1,8,3) 105.2751 -DE/DX = 0.0 ! ! A14 A(2,9,3) 105.2757 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.005 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -179.9934 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 180.0025 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0041 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 0.0048 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -179.9972 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -0.0112 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 179.9901 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -119.3809 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 119.3564 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) -0.0116 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 119.3817 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -119.354 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) 0.0139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.676237 -0.722490 -0.009509 2 6 0 -1.676159 0.606052 -0.009381 3 6 0 0.463287 -0.058351 -0.009458 4 1 0 -2.471133 -1.451099 -0.009566 5 1 0 -2.470946 1.334778 -0.009228 6 1 0 1.091398 -0.058367 -0.911439 7 1 0 1.091151 -0.058445 0.892704 8 8 0 -0.379205 -1.215022 -0.009635 9 8 0 -0.379045 1.098410 -0.009505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328542 0.000000 3 C 2.240233 2.240237 0.000000 4 H 1.078300 2.205414 3.248164 0.000000 5 H 2.205428 1.078299 3.248159 2.785877 0.000000 6 H 2.985689 2.985721 1.099133 3.929974 3.930029 7 H 2.985528 2.985518 1.099140 3.929814 3.929769 8 O 1.387400 2.235711 1.430972 2.105206 3.298009 9 O 2.235706 1.387415 1.430951 3.298003 2.105213 6 7 8 9 6 H 0.000000 7 H 1.804143 0.000000 8 O 2.076963 2.076977 0.000000 9 O 2.076974 2.076962 2.313432 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987776 -0.664258 -0.000016 2 6 0 -0.987768 0.664284 0.000112 3 6 0 1.151713 -0.000008 0.000035 4 1 0 -1.782634 -1.392909 -0.000073 5 1 0 -1.782593 1.392968 0.000265 6 1 0 1.779824 0.000009 -0.901946 7 1 0 1.779577 -0.000069 0.902197 8 8 0 0.309281 -1.156723 -0.000142 9 8 0 0.309320 1.156709 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8937698 8.5739709 4.4927796 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17668 -19.17668 -10.29326 -10.23429 -10.23337 Alpha occ. eigenvalues -- -1.10757 -1.01364 -0.77025 -0.64970 -0.61460 Alpha occ. eigenvalues -- -0.53866 -0.50188 -0.45170 -0.44352 -0.38904 Alpha occ. eigenvalues -- -0.35732 -0.35388 -0.34742 -0.19194 Alpha virt. eigenvalues -- 0.04250 0.11182 0.11859 0.12966 0.14373 Alpha virt. eigenvalues -- 0.16601 0.16700 0.19009 0.32771 0.39158 Alpha virt. eigenvalues -- 0.48392 0.51814 0.52605 0.54658 0.58581 Alpha virt. eigenvalues -- 0.60607 0.62263 0.67078 0.73019 0.81328 Alpha virt. eigenvalues -- 0.81347 0.82902 0.86858 0.89958 0.97009 Alpha virt. eigenvalues -- 1.00044 1.03209 1.05886 1.06490 1.13709 Alpha virt. eigenvalues -- 1.21229 1.34418 1.38947 1.40210 1.45636 Alpha virt. eigenvalues -- 1.51144 1.57606 1.69524 1.70474 1.89289 Alpha virt. eigenvalues -- 1.90831 1.93524 1.97304 1.98118 2.04096 Alpha virt. eigenvalues -- 2.18545 2.20297 2.21252 2.21996 2.36804 Alpha virt. eigenvalues -- 2.42610 2.54753 2.55018 2.67402 2.73083 Alpha virt. eigenvalues -- 2.73634 2.85759 2.90686 3.10414 3.92832 Alpha virt. eigenvalues -- 4.01737 4.14810 4.29426 4.34225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815404 0.635582 -0.059877 0.372790 -0.041752 0.005249 2 C 0.635582 4.815416 -0.059877 -0.041753 0.372790 0.005249 3 C -0.059877 -0.059877 4.648136 0.006314 0.006314 0.361988 4 H 0.372790 -0.041753 0.006314 0.529405 0.000819 -0.000162 5 H -0.041752 0.372790 0.006314 0.000819 0.529403 -0.000162 6 H 0.005249 0.005249 0.361988 -0.000162 -0.000162 0.638745 7 H 0.005251 0.005251 0.361975 -0.000162 -0.000162 -0.072875 8 O 0.249947 -0.044220 0.263329 -0.034877 0.002728 -0.042461 9 O -0.044219 0.249944 0.263339 0.002728 -0.034876 -0.042461 7 8 9 1 C 0.005251 0.249947 -0.044219 2 C 0.005251 -0.044220 0.249944 3 C 0.361975 0.263329 0.263339 4 H -0.000162 -0.034877 0.002728 5 H -0.000162 0.002728 -0.034876 6 H -0.072875 -0.042461 -0.042461 7 H 0.638807 -0.042478 -0.042479 8 O -0.042478 8.165772 -0.040162 9 O -0.042479 -0.040162 8.165764 Mulliken charges: 1 1 C 0.061624 2 C 0.061619 3 C 0.208358 4 H 0.164897 5 H 0.164898 6 H 0.146890 7 H 0.146871 8 O -0.477579 9 O -0.477577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226521 2 C 0.226517 3 C 0.502118 8 O -0.477579 9 O -0.477577 Electronic spatial extent (au): = 298.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5827 Y= 0.0000 Z= 0.0003 Tot= 0.5827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1151 YY= -30.9215 ZZ= -29.4380 XY= -0.0001 XZ= -0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7098 YY= -3.0967 ZZ= -1.6132 XY= -0.0001 XZ= -0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5756 YYY= 0.0004 ZZZ= -0.0009 XYY= -6.3235 XXY= -0.0002 XXZ= -0.0002 XZZ= 3.4883 YZZ= -0.0001 YYZ= 0.0004 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5305 YYYY= -155.9624 ZZZZ= -33.6541 XXXY= 0.0002 XXXZ= -0.0009 YYYX= -0.0005 YYYZ= -0.0039 ZZZX= 0.0020 ZZZY= -0.0046 XXYY= -47.2449 XXZZ= -36.7006 YYZZ= -32.2042 XXYZ= -0.0001 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.773444637442D+02 E-N=-9.797013880525D+02 KE= 2.647838820677D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d)|C3H4O2|SJ1815|08-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.6762372493,-0.7224898629,-0.00 95089689|C,-1.6761593487,0.6060520698,-0.0093811018|C,0.4632871719,-0. 0583514645,-0.0094576006|H,-2.4711330426,-1.4510988159,-0.0095662545|H ,-2.4709463535,1.3347779326,-0.0092281139|H,1.0913975474,-0.0583673117 ,-0.9114386232|H,1.0911507333,-0.0584450996,0.8927039241|O,-0.37920523 61,-1.215022182,-0.009634761|O,-0.3790453524,1.0984099541,-0.009504700 2||Version=EM64W-G09RevD.01|State=1-A|HF=-267.110219|RMSD=8.465e-009|R MSF=6.515e-005|Dipole=-0.2292554,0.0000183,0.0001082|Quadrupole=3.5016 281,-2.3022904,-1.1993377,-0.000401,-0.0002007,0.0001407|PG=C01 [X(C3H 4O2)]||@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:44:04 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 2 TS comp\Converged\DIOXOLEB3LYPOPT+FREQ_SJ1815(1).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6762372493,-0.7224898629,-0.0095089689 C,0,-1.6761593487,0.6060520698,-0.0093811018 C,0,0.4632871719,-0.0583514645,-0.0094576006 H,0,-2.4711330426,-1.4510988159,-0.0095662545 H,0,-2.4709463535,1.3347779326,-0.0092281139 H,0,1.0913975474,-0.0583673117,-0.9114386232 H,0,1.0911507333,-0.0584450996,0.8927039241 O,0,-0.3792052361,-1.215022182,-0.009634761 O,0,-0.3790453524,1.0984099541,-0.0095047002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3285 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0783 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3874 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3874 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0991 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.431 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.431 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.512 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.7903 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 116.6977 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.5138 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.7891 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 116.6971 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 110.3117 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.6539 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.6562 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.6546 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.6548 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.8698 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 105.2751 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 105.2757 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.005 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -179.9934 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -179.9975 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0041 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) 0.0048 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) -179.9972 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) -0.0112 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) 179.9901 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -119.3809 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 119.3564 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) -0.0116 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 119.3817 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -119.354 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) 0.0139 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.676237 -0.722490 -0.009509 2 6 0 -1.676159 0.606052 -0.009381 3 6 0 0.463287 -0.058351 -0.009458 4 1 0 -2.471133 -1.451099 -0.009566 5 1 0 -2.470946 1.334778 -0.009228 6 1 0 1.091398 -0.058367 -0.911439 7 1 0 1.091151 -0.058445 0.892704 8 8 0 -0.379205 -1.215022 -0.009635 9 8 0 -0.379045 1.098410 -0.009505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328542 0.000000 3 C 2.240233 2.240237 0.000000 4 H 1.078300 2.205414 3.248164 0.000000 5 H 2.205428 1.078299 3.248159 2.785877 0.000000 6 H 2.985689 2.985721 1.099133 3.929974 3.930029 7 H 2.985528 2.985518 1.099140 3.929814 3.929769 8 O 1.387400 2.235711 1.430972 2.105206 3.298009 9 O 2.235706 1.387415 1.430951 3.298003 2.105213 6 7 8 9 6 H 0.000000 7 H 1.804143 0.000000 8 O 2.076963 2.076977 0.000000 9 O 2.076974 2.076962 2.313432 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987776 -0.664258 -0.000016 2 6 0 -0.987768 0.664284 0.000112 3 6 0 1.151713 -0.000008 0.000035 4 1 0 -1.782634 -1.392909 -0.000073 5 1 0 -1.782593 1.392968 0.000265 6 1 0 1.779824 0.000009 -0.901946 7 1 0 1.779577 -0.000069 0.902197 8 8 0 0.309281 -1.156723 -0.000142 9 8 0 0.309320 1.156709 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8937698 8.5739709 4.4927796 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3444637442 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Converged\DIOXOLEB3LYPOPT+FREQ_SJ1815(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218976 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.62D+01 5.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.15D+01 8.95D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.59D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.51D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.75D-07 1.65D-04. 22 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.77D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 160 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17668 -19.17668 -10.29326 -10.23429 -10.23337 Alpha occ. eigenvalues -- -1.10757 -1.01364 -0.77025 -0.64970 -0.61460 Alpha occ. eigenvalues -- -0.53866 -0.50188 -0.45170 -0.44352 -0.38904 Alpha occ. eigenvalues -- -0.35732 -0.35388 -0.34742 -0.19194 Alpha virt. eigenvalues -- 0.04250 0.11182 0.11859 0.12966 0.14373 Alpha virt. eigenvalues -- 0.16601 0.16700 0.19009 0.32771 0.39158 Alpha virt. eigenvalues -- 0.48392 0.51814 0.52605 0.54658 0.58581 Alpha virt. eigenvalues -- 0.60607 0.62263 0.67078 0.73019 0.81328 Alpha virt. eigenvalues -- 0.81347 0.82902 0.86858 0.89958 0.97009 Alpha virt. eigenvalues -- 1.00044 1.03209 1.05886 1.06490 1.13709 Alpha virt. eigenvalues -- 1.21229 1.34418 1.38947 1.40210 1.45636 Alpha virt. eigenvalues -- 1.51144 1.57606 1.69524 1.70474 1.89289 Alpha virt. eigenvalues -- 1.90831 1.93524 1.97304 1.98118 2.04096 Alpha virt. eigenvalues -- 2.18545 2.20297 2.21252 2.21996 2.36804 Alpha virt. eigenvalues -- 2.42610 2.54753 2.55018 2.67402 2.73083 Alpha virt. eigenvalues -- 2.73634 2.85759 2.90686 3.10414 3.92832 Alpha virt. eigenvalues -- 4.01737 4.14810 4.29426 4.34225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815404 0.635582 -0.059877 0.372790 -0.041752 0.005249 2 C 0.635582 4.815416 -0.059877 -0.041753 0.372790 0.005249 3 C -0.059877 -0.059877 4.648136 0.006314 0.006314 0.361988 4 H 0.372790 -0.041753 0.006314 0.529405 0.000819 -0.000162 5 H -0.041752 0.372790 0.006314 0.000819 0.529403 -0.000162 6 H 0.005249 0.005249 0.361988 -0.000162 -0.000162 0.638745 7 H 0.005251 0.005251 0.361975 -0.000162 -0.000162 -0.072875 8 O 0.249947 -0.044220 0.263329 -0.034877 0.002728 -0.042461 9 O -0.044219 0.249943 0.263339 0.002728 -0.034876 -0.042461 7 8 9 1 C 0.005251 0.249947 -0.044219 2 C 0.005251 -0.044220 0.249943 3 C 0.361975 0.263329 0.263339 4 H -0.000162 -0.034877 0.002728 5 H -0.000162 0.002728 -0.034876 6 H -0.072875 -0.042461 -0.042461 7 H 0.638807 -0.042478 -0.042479 8 O -0.042478 8.165771 -0.040162 9 O -0.042479 -0.040162 8.165764 Mulliken charges: 1 1 C 0.061625 2 C 0.061618 3 C 0.208358 4 H 0.164897 5 H 0.164898 6 H 0.146890 7 H 0.146871 8 O -0.477579 9 O -0.477578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226522 2 C 0.226517 3 C 0.502118 8 O -0.477579 9 O -0.477578 APT charges: 1 1 C 0.240912 2 C 0.240888 3 C 0.778288 4 H 0.082644 5 H 0.082649 6 H -0.080875 7 H -0.080915 8 O -0.631794 9 O -0.631797 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323556 2 C 0.323537 3 C 0.616498 8 O -0.631794 9 O -0.631797 Electronic spatial extent (au): = 298.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5827 Y= 0.0000 Z= 0.0003 Tot= 0.5827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1151 YY= -30.9215 ZZ= -29.4380 XY= -0.0001 XZ= -0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7098 YY= -3.0967 ZZ= -1.6131 XY= -0.0001 XZ= -0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5756 YYY= 0.0003 ZZZ= -0.0009 XYY= -6.3235 XXY= -0.0002 XXZ= -0.0002 XZZ= 3.4883 YZZ= -0.0001 YYZ= 0.0004 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5305 YYYY= -155.9624 ZZZZ= -33.6541 XXXY= 0.0002 XXXZ= -0.0009 YYYX= -0.0005 YYYZ= -0.0039 ZZZX= 0.0020 ZZZY= -0.0046 XXYY= -47.2449 XXZZ= -36.7006 YYZZ= -32.2042 XXYZ= -0.0001 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.773444637442D+02 E-N=-9.797013880792D+02 KE= 2.647838821517D+02 Exact polarizability: 40.361 0.000 37.574 0.000 0.002 21.922 Approx polarizability: 51.789 0.000 68.644 -0.001 0.003 30.050 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -108.9530 -6.1973 -3.5502 0.0007 0.0008 0.0011 Low frequencies --- 4.0064 514.6197 712.1593 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2578654 3.9444192 24.5750773 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -108.9525 514.6197 712.1592 Red. masses -- 2.7341 4.6927 1.1929 Frc consts -- 0.0191 0.7322 0.3565 IR Inten -- 9.3471 0.0000 55.1827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 2 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 3 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 4 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 5 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 6 1 0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 -0.01 7 1 -0.40 0.00 0.48 0.00 -0.08 0.00 -0.02 0.00 -0.01 8 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.01 9 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.01 4 5 6 A A A Frequencies -- 726.2570 777.1095 888.4106 Red. masses -- 8.1048 1.2508 9.0573 Frc consts -- 2.5187 0.4451 4.2119 IR Inten -- 3.7509 0.0000 8.6774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 0.00 0.00 0.00 -0.10 0.22 0.34 0.00 2 6 -0.17 -0.02 0.00 0.00 0.00 0.10 -0.22 0.34 0.00 3 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 4 1 0.18 -0.35 0.00 0.00 0.00 0.70 0.29 0.30 0.00 5 1 0.18 0.35 0.00 0.00 0.00 -0.70 -0.29 0.30 0.00 6 1 0.31 0.00 0.02 0.00 0.01 0.00 0.00 0.04 0.00 7 1 0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 0.04 0.00 8 8 0.01 0.45 0.00 0.00 0.00 -0.01 0.29 -0.15 0.00 9 8 0.01 -0.45 0.00 0.00 0.00 0.01 -0.29 -0.15 0.00 7 8 9 A A A Frequencies -- 942.8686 1014.2313 1018.4355 Red. masses -- 3.3823 5.4640 5.6478 Frc consts -- 1.7716 3.3116 3.4514 IR Inten -- 105.4236 11.7841 8.9409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.00 0.34 0.03 0.00 -0.24 -0.01 0.00 2 6 0.06 0.05 0.00 -0.34 0.04 0.00 -0.23 0.01 0.00 3 6 0.00 0.31 0.00 0.00 0.19 0.00 0.49 0.00 0.00 4 1 -0.35 0.35 0.00 0.49 -0.13 0.00 -0.30 0.03 0.00 5 1 0.35 0.35 0.00 -0.49 -0.13 0.00 -0.29 -0.03 0.00 6 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 -0.01 7 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 0.01 8 8 0.02 -0.20 0.00 -0.20 -0.08 0.00 -0.02 -0.16 0.00 9 8 -0.02 -0.20 0.00 0.20 -0.07 0.00 -0.02 0.16 0.00 10 11 12 A A A Frequencies -- 1130.8998 1153.4601 1203.6228 Red. masses -- 1.7024 1.4899 1.0374 Frc consts -- 1.2828 1.1679 0.8855 IR Inten -- 34.5625 10.8122 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 1 -0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 5 1 -0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 6 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 7 1 0.07 0.00 0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 8 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 9 8 -0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 13 14 15 A A A Frequencies -- 1212.7178 1312.8801 1471.3367 Red. masses -- 2.4665 1.2790 1.3749 Frc consts -- 2.1372 1.2989 1.7537 IR Inten -- 184.8963 2.0927 9.0312 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.00 -0.08 0.06 0.00 0.06 -0.04 0.00 2 6 0.12 0.01 0.00 0.08 0.06 0.00 -0.06 -0.04 0.00 3 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 0.51 -0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 5 1 0.51 0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 6 1 0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.66 0.00 7 1 0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.66 0.00 8 8 -0.18 -0.02 0.00 -0.02 -0.03 0.00 -0.05 0.02 0.00 9 8 -0.18 0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1580.2427 1711.4460 3015.3554 Red. masses -- 1.1006 5.9182 1.0529 Frc consts -- 1.6193 10.2132 5.6403 IR Inten -- 9.6890 33.7520 103.3750 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.07 0.46 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 0.00 3 6 -0.09 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 4 1 0.01 0.00 0.00 0.52 -0.04 0.00 -0.01 0.00 0.00 5 1 0.01 0.00 0.00 0.52 0.04 0.00 -0.01 0.00 0.00 6 1 0.57 0.00 0.42 -0.03 0.00 0.01 -0.38 0.00 0.59 7 1 0.57 0.00 -0.42 -0.03 0.00 -0.01 -0.38 0.00 -0.60 8 8 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.03 0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3052.1939 3302.0795 3327.5882 Red. masses -- 1.1203 1.0884 1.1131 Frc consts -- 6.1488 6.9923 7.2620 IR Inten -- 82.3994 1.6274 1.4225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 2 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.52 0.48 0.00 0.51 0.48 0.00 5 1 0.00 0.00 0.00 -0.52 0.48 0.00 0.51 -0.48 0.00 6 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.92196 210.49071 401.69814 X 0.00007 1.00000 0.00003 Y 1.00000 -0.00007 -0.00007 Z 0.00007 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42683 0.41149 0.21562 Rotational constants (GHZ): 8.89377 8.57397 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179846.1 (Joules/Mol) 42.98424 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.42 1024.64 1044.92 1118.09 1278.22 (Kelvin) 1356.58 1459.25 1465.30 1627.11 1659.57 1731.74 1744.83 1888.94 2116.92 2273.61 2462.39 4338.42 4391.42 4750.95 4787.65 Zero-point correction= 0.068500 (Hartree/Particle) Thermal correction to Energy= 0.072109 Thermal correction to Enthalpy= 0.073054 Thermal correction to Gibbs Free Energy= 0.042081 Sum of electronic and zero-point Energies= -267.041719 Sum of electronic and thermal Energies= -267.038110 Sum of electronic and thermal Enthalpies= -267.037165 Sum of electronic and thermal Free Energies= -267.068138 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.249 12.342 65.188 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.472 6.380 2.094 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.440908D-19 -19.355652 -44.568035 Total V=0 0.141899D+13 12.151978 27.980964 Vib (Bot) 0.391405D-31 -31.407374 -72.318151 Vib (Bot) 1 0.315201D+00 -0.501412 -1.154544 Vib (V=0) 0.125967D+01 0.100256 0.230848 Vib (V=0) 1 0.109106D+01 0.037849 0.087150 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468897D+05 4.671077 10.755553 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145485 0.000092797 0.000003487 2 6 -0.000135256 -0.000091722 -0.000002629 3 6 0.000172996 -0.000006679 0.000001295 4 1 0.000094846 -0.000052532 0.000002295 5 1 0.000093865 0.000051709 -0.000002277 6 1 -0.000027657 0.000002589 0.000013665 7 1 -0.000027040 -0.000000987 -0.000013241 8 8 -0.000009519 -0.000033672 -0.000004413 9 8 -0.000016751 0.000038496 0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172996 RMS 0.000065150 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112420 RMS 0.000042170 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00138 0.01119 0.02163 0.03451 0.08515 Eigenvalues --- 0.09261 0.10395 0.10550 0.11518 0.12157 Eigenvalues --- 0.20538 0.26114 0.26584 0.29714 0.31853 Eigenvalues --- 0.34466 0.38260 0.38524 0.39291 0.42934 Eigenvalues --- 0.59341 Eigenvalue 1 is -1.38D-03 should be greater than 0.000000 Eigenvector: D14 D11 D13 D10 D12 1 -0.36934 0.36934 -0.36911 0.36909 -0.36908 D9 D7 D5 D8 D6 1 0.36908 0.23258 -0.23257 0.18200 -0.18200 Angle between quadratic step and forces= 25.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046058 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51058 -0.00001 0.00000 -0.00004 -0.00004 2.51054 R2 2.03769 -0.00003 0.00000 -0.00010 -0.00010 2.03759 R3 2.62181 0.00006 0.00000 0.00022 0.00022 2.62203 R4 2.03769 -0.00003 0.00000 -0.00010 -0.00010 2.03759 R5 2.62183 0.00005 0.00000 0.00020 0.00020 2.62203 R6 2.07706 -0.00003 0.00000 -0.00010 -0.00010 2.07696 R7 2.07707 -0.00003 0.00000 -0.00009 -0.00009 2.07699 R8 2.70415 0.00003 0.00000 0.00007 0.00007 2.70421 R9 2.70411 0.00004 0.00000 0.00011 0.00011 2.70421 A1 2.31277 0.00011 0.00000 0.00109 0.00109 2.31386 A2 1.93366 -0.00002 0.00000 -0.00009 -0.00009 1.93357 A3 2.03676 -0.00010 0.00000 -0.00100 -0.00100 2.03575 A4 2.31280 0.00011 0.00000 0.00106 0.00106 2.31386 A5 1.93363 -0.00001 0.00000 -0.00006 -0.00006 1.93357 A6 2.03675 -0.00010 0.00000 -0.00099 -0.00099 2.03575 A7 1.92530 0.00001 0.00000 0.00023 0.00023 1.92553 A8 1.91382 0.00001 0.00000 0.00002 0.00002 1.91384 A9 1.91386 0.00001 0.00000 -0.00002 -0.00002 1.91384 A10 1.91383 0.00001 0.00000 0.00001 0.00001 1.91384 A11 1.91384 0.00001 0.00000 0.00000 0.00000 1.91384 A12 1.88268 -0.00006 0.00000 -0.00026 -0.00026 1.88243 A13 1.83740 0.00004 0.00000 0.00021 0.00021 1.83761 A14 1.83741 0.00004 0.00000 0.00020 0.00020 1.83761 D1 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D2 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14152 D3 -3.14155 0.00000 0.00000 -0.00012 -0.00012 3.14152 D4 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D5 0.00008 0.00000 0.00000 0.00020 0.00020 0.00028 D6 -3.14154 0.00000 0.00000 0.00017 0.00017 -3.14137 D7 -0.00020 0.00000 0.00000 -0.00009 -0.00009 -0.00028 D8 3.14142 0.00000 0.00000 -0.00005 -0.00005 3.14137 D9 -2.08359 0.00002 0.00000 -0.00008 -0.00008 -2.08367 D10 2.08316 -0.00002 0.00000 -0.00039 -0.00039 2.08277 D11 -0.00020 0.00000 0.00000 -0.00025 -0.00025 -0.00045 D12 2.08360 -0.00001 0.00000 0.00007 0.00007 2.08367 D13 -2.08312 0.00002 0.00000 0.00035 0.00035 -2.08277 D14 0.00024 0.00000 0.00000 0.00021 0.00021 0.00045 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001528 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-2.627531D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3285 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0783 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3874 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3874 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,8) 1.431 -DE/DX = 0.0 ! ! R9 R(3,9) 1.431 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.512 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 110.7903 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.6977 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 132.5138 -DE/DX = 0.0001 ! ! A5 A(1,2,9) 110.7891 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.6971 -DE/DX = -0.0001 ! ! A7 A(6,3,7) 110.3117 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.6539 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.6562 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.6546 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.6548 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.8698 -DE/DX = -0.0001 ! ! A13 A(1,8,3) 105.2751 -DE/DX = 0.0 ! ! A14 A(2,9,3) 105.2757 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.005 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -179.9934 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 180.0025 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0041 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 0.0048 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -179.9972 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -0.0112 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 179.9901 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -119.3809 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 119.3564 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) -0.0116 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 119.3817 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -119.354 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) 0.0139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d)|C3H4O2|SJ1815|08-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.6762372493,-0.7224898629,-0.0 095089689|C,-1.6761593487,0.6060520698,-0.0093811018|C,0.4632871719,-0 .0583514645,-0.0094576006|H,-2.4711330426,-1.4510988159,-0.0095662545| H,-2.4709463535,1.3347779326,-0.0092281139|H,1.0913975474,-0.058367311 7,-0.9114386232|H,1.0911507333,-0.0584450996,0.8927039241|O,-0.3792052 361,-1.215022182,-0.009634761|O,-0.3790453524,1.0984099541,-0.00950470 02||Version=EM64W-G09RevD.01|State=1-A|HF=-267.110219|RMSD=7.998e-009| RMSF=6.515e-005|ZeroPoint=0.0684997|Thermal=0.0721094|Dipole=-0.229255 4,0.0000168,0.0001082|DipoleDeriv=0.583372,-0.3737376,-0.0000681,-0.33 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:45:14 2018.